1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 147081
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: Cn1ccc(=O)[nH]c1=O
• Canonical SMILES: Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)
• InChIKey: XBCXJKGHPABGSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-methyluracil
• Synonyms: 1-Methyl-2,4(1H,3H)-pyrimidinedione; 1-Methyluracil; 1-methyl-2,4(1H,3H)-pyrimidinedione; Pseudothymine; NSC 44432; 1-Methyluracil; 1-methylpyrimidine-2,4(1H,3H)-dione; 1-甲基-2,4(1H,3H)-嘧啶二酮; 1-甲基尿嘧啶

Database IDs

• CAS Number: 27942-00-3; 615-77-0
• MDL Number: MFCD00038666
• PubChem SID: 24857675; 162241272
• PubChem CID: 12009

CALCULATED PROPERTIES

• Acid pKa: 9.769241
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.63163805
• LogD (pH = 7.4): -0.6334457
• Log P: -0.6316149
• Molar Refractivity: 30.866 cm^3
• Polarizability: 11.478342 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: 236 - 238°C; 236-238 °C(lit.); 236-238°C
• Hydrophobicity(logP): -1.2

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 99%
• Empirical Formula (Hill Notation): C5H6N2O2

DETAILS

Sigma Aldrich - 293768

Packaging
500 mg in glass bottle